First-Principles Interatomic Potentials in Transition Metals

1985 ◽  
Vol 55 (14) ◽  
pp. 1502-1505 ◽  
Author(s):  
John A. Moriarty
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Interatomic Potentials

scholarly journals First-Principles Interatomic Potentials for Transition Metals and Their Surfaces

1990 ◽  
Vol 193 ◽  
Author(s):  
John A. Moriarty ◽  
Robert B. Phillips
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Surface Relaxation ◽  
Structural Vacancy ◽  
Interatomic Potentials ◽  
Pseudopotential Theory ◽  
Embedded Atom ◽  
Bulk Volume ◽  
Average Electron ◽  
Embedding Function

ABSTRACTFor bulk transition metals, a first-principles generalized pseudopotential theory (GPT) of interatomic potentials has been developed in which the cohesive-energy unctional takes the form of a volume term plus sums over widely transferable two-, three-, and four-ion potentials. The GPT has been further extended to surfaces by making an internal transformation of this functional to an embedded-atom-like format in which the embedding function is identified as the bulk volume term and the atomic volume is replaced by an average electron density. Applications of the bulk and surface GPT to the calculation of structural, vacancy-formation, and surface energies in Cu and Mo, and to the investigation of surface relaxation and reconstruction in Mo are discussed.

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

2021 ◽  
Vol 550 ◽  
pp. 149380
Author(s):  
Pornsawan Sikam ◽  
Kaito Takahashi ◽  
Thantip Roongcharoen ◽  
Thanadol Jitwatanasirikul ◽  
Chirawat Chitpakdee ◽  
...  
Keyword(s):  
Transition Metals ◽  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study

Semiconducting antiferromagnetism in MgH 2 doped with 3 d transition metals: A first-principles view

2017 ◽  
Vol 441 ◽  
pp. 799-805 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Hui Zhao ◽  
...  
Keyword(s):  
Transition Metals ◽  
First Principles

scholarly journals First-principles dynamical CPA to finite-temperature magnetism of transition metals

2010 ◽  
Vol 200 (3) ◽  
pp. 032030 ◽  
Author(s):  
Y Kakehashi ◽  
T Tamashiro ◽  
M A R Patoary ◽  
T Nakamura
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Finite Temperature

Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

2018 ◽  
Vol 439 ◽  
pp. 1158-1162 ◽  
Author(s):  
X.B. Yuan ◽  
Y.L. Tian ◽  
X.W. Zhao ◽  
W.W. Yue ◽  
G.C. Hu ◽  
...  
Keyword(s):  
Transition Metals ◽  
Spin Polarization ◽  
First Principles ◽  
First Principles Calculations
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